#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/41/4104144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4104144
loop_
_publ_author_name
'Koji Ishiwata'
'Shigeki Kuwata'
'Takao Ikariya'
_publ_contact_author_address
;
Department of Applied Chemistry, Graduate School of 
Science and Engineering, Tokyo Institute of Technology
O-okayama 2-12-1-S1-39, Meguro-ku, 
Tokyo 152-8552, Japan
;
_publ_contact_author_email       skuwata@apc.titech.ac.jp
_publ_contact_author_fax         +81-3-5734-2637
_publ_contact_author_name        'Shigeki Kuwata'
_publ_contact_author_phone       +81-3-5734-2150
_publ_section_title
;
 Hydrogen- and Oxygen-Driven Interconversion between Imido-Bridged
 Dirhodium(III) and Amido-Bridged Dirhodium(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5001
_journal_page_last               5009
_journal_paper_doi               10.1021/ja900650j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C41 H55 N3 O6 Rh2 S3 '
_chemical_formula_sum            'C41 H55 N3 O6 Rh2 S3'
_chemical_formula_weight         987.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-10-16
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                96.228(13)
_cell_angle_beta                 102.202(12)
_cell_angle_gamma                99.063(14)
_cell_formula_units_Z            2
_cell_length_a                   10.696(9)
_cell_length_b                   11.903(9)
_cell_length_c                   17.801(14)
_cell_measurement_reflns_used    7502
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.7
_cell_volume                     2164(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19711
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.50
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.24
_refine_diff_density_min         -1.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     395
_refine_ls_number_reflns         9354
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0009Fo² + 2.8000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                5884
_reflns_number_total             9395
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja900650j_si_002.cif
_cod_data_source_block           '__compound2'
_cod_original_formula_sum        'C41 H55 N3 O6 Rh2 S3 '
_cod_database_code               4104144
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh(1) Rh 0.28025(7) 0.48063(7) 0.23885(5) 0.0282(2) Uani 1.00 1 d .
Rh(2) Rh 0.07713(7) 0.47785(7) 0.29763(5) 0.0292(2) Uani 1.00 1 d .
S(1) S 0.0690(2) 0.6502(2) 0.16771(17) 0.0344(7) Uani 1.00 1 d .
S(2) S 0.0568(2) 0.2387(2) 0.17442(18) 0.0357(7) Uani 1.00 1 d .
S(3) S 0.2767(4) 0.9615(3) 0.3480(2) 0.0648(11) Uani 1.00 1 d .
O(1) O 0.0183(7) 0.7484(6) 0.1985(5) 0.042(2) Uani 1.00 1 d .
O(2) O -0.0244(7) 0.5514(6) 0.1223(4) 0.041(2) Uani 1.00 1 d .
O(3) O 0.1315(8) 0.1908(7) 0.2374(5) 0.047(2) Uani 1.00 1 d .
O(4) O -0.0831(7) 0.1987(7) 0.1543(5) 0.049(2) Uani 1.00 1 d .
O(5) O 0.3027(10) 0.8471(7) 0.3303(6) 0.062(3) Uani 1.00 1 d .
O(6) O 0.3664(12) 1.0556(8) 0.3384(8) 0.092(4) Uani 1.00 1 d .
N(1) N 0.1614(7) 0.6062(7) 0.2386(4) 0.027(2) Uani 1.00 1 d .
N(2) N 0.0934(8) 0.3783(7) 0.1951(5) 0.031(2) Uani 1.00 1 d .
N(3) N 0.1391(13) 0.9720(9) 0.2954(8) 0.071(4) Uani 1.00 1 d .
C(1) C 0.1721(11) 0.7021(9) 0.1073(6) 0.036(3) Uani 1.00 1 d .
C(2) C 0.1716(11) 0.6341(11) 0.0389(7) 0.047(3) Uani 1.00 1 d .
C(3) C 0.2478(12) 0.6746(11) -0.0092(7) 0.047(3) Uani 1.00 1 d .
C(4) C 0.3238(12) 0.7847(11) 0.0096(7) 0.045(3) Uani 1.00 1 d .
C(5) C 0.3251(11) 0.8528(10) 0.0776(7) 0.046(3) Uani 1.00 1 d .
C(6) C 0.2500(12) 0.8129(10) 0.1271(8) 0.047(3) Uani 1.00 1 d .
C(7) C 0.4063(15) 0.8331(14) -0.0448(10) 0.071(5) Uani 1.00 1 d .
C(8) C 0.1157(11) 0.2048(9) 0.0892(6) 0.040(3) Uani 1.00 1 d .
C(9) C 0.1294(12) 0.0934(9) 0.0707(7) 0.041(3) Uani 1.00 1 d .
C(10) C 0.1691(12) 0.0622(10) 0.0029(7) 0.047(3) Uani 1.00 1 d .
C(11) C 0.1951(12) 0.1422(10) -0.0469(7) 0.048(3) Uani 1.00 1 d .
C(12) C 0.1812(12) 0.2562(11) -0.0242(7) 0.045(3) Uani 1.00 1 d .
C(13) C 0.1420(11) 0.2866(9) 0.0425(7) 0.042(3) Uani 1.00 1 d .
C(14) C 0.2366(14) 0.1064(12) -0.1209(8) 0.055(4) Uani 1.00 1 d .
C(15) C 0.4696(9) 0.5485(9) 0.3175(6) 0.032(2) Uani 1.00 1 d .
C(16) C 0.4707(8) 0.5763(9) 0.2408(7) 0.038(3) Uani 1.00 1 d .
C(17) C 0.4545(9) 0.4759(9) 0.1885(6) 0.033(2) Uani 1.00 1 d .
C(18) C 0.4344(9) 0.3781(9) 0.2313(6) 0.035(2) Uani 1.00 1 d .
C(19) C 0.4445(9) 0.4218(9) 0.3101(6) 0.032(2) Uani 1.00 1 d .
C(20) C 0.4944(11) 0.6344(11) 0.3892(8) 0.052(3) Uani 1.00 1 d .
C(21) C 0.5017(12) 0.6989(11) 0.2230(9) 0.058(4) Uani 1.00 1 d .
C(22) C 0.4709(12) 0.4664(15) 0.1039(8) 0.062(4) Uani 1.00 1 d .
C(23) C 0.4208(10) 0.2536(10) 0.1987(8) 0.050(3) Uani 1.00 1 d .
C(24) C 0.4439(11) 0.3532(10) 0.3751(6) 0.042(3) Uani 1.00 1 d .
C(25) C 0.0948(9) 0.5025(8) 0.4229(6) 0.055(2) Uiso 0.50 1 d P
C(26) C 0.0296(10) 0.3895(7) 0.3944(6) 0.055(2) Uiso 0.50 1 d P
C(27) C -0.0876(10) 0.3942(8) 0.3429(6) 0.055(2) Uiso 0.50 1 d P
C(28) C -0.0947(9) 0.5101(8) 0.3396(6) 0.055(2) Uiso 0.50 1 d P
C(29) C 0.0180(10) 0.5770(7) 0.3891(6) 0.055(2) Uiso 0.50 1 d P
C(30) C 0.2278(11) 0.5385(12) 0.4813(9) 0.055(2) Uiso 0.50 1 d P
C(31) C 0.0781(14) 0.2794(9) 0.4158(10) 0.055(2) Uiso 0.50 1 d P
C(32) C -0.1905(13) 0.2901(9) 0.2978(9) 0.055(2) Uiso 0.50 1 d P
C(33) C -0.2069(13) 0.5558(12) 0.2903(9) 0.055(2) Uiso 0.50 1 d P
C(34) C 0.0516(15) 0.7094(7) 0.4037(10) 0.055(2) Uiso 0.50 1 d P
C(35) C 0.0871(10) 0.4535(9) 0.4198(6) 0.058(2) Uiso 0.50 1 d P
C(36) C -0.0122(11) 0.3695(7) 0.3715(6) 0.058(2) Uiso 0.50 1 d P
C(37) C -0.1057(10) 0.4254(8) 0.3315(6) 0.058(2) Uiso 0.50 1 d P
C(38) C -0.0641(10) 0.5439(8) 0.3551(6) 0.058(2) Uiso 0.50 1 d P
C(39) C 0.0550(10) 0.5613(8) 0.4096(6) 0.058(2) Uiso 0.50 1 d P
C(40) C 0.2100(13) 0.4312(13) 0.4745(9) 0.058(2) Uiso 0.50 1 d P
C(41) C -0.0177(16) 0.2386(8) 0.3637(10) 0.058(2) Uiso 0.50 1 d P
C(42) C -0.2320(12) 0.3668(12) 0.2720(9) 0.058(2) Uiso 0.50 1 d P
C(43) C -0.1368(15) 0.6386(10) 0.3261(10) 0.058(2) Uiso 0.50 1 d P
C(44) C 0.1364(15) 0.6785(9) 0.4512(9) 0.058(2) Uiso 0.50 1 d P
C(45) C 0.2552(18) 0.9708(14) 0.4431(8) 0.135(3) Uiso 1.00 1 d .
C(46) C 0.3435(16) 0.9336(15) 0.5004(10) 0.135(3) Uiso 1.00 1 d .
C(47) C 0.3364(14) 0.9530(13) 0.5781(9) 0.135(3) Uiso 1.00 1 d .
C(48) C 0.2410(13) 1.0096(10) 0.5986(8) 0.135(3) Uiso 1.00 1 d .
C(49) C 0.1527(14) 1.0468(13) 0.5412(9) 0.135(3) Uiso 1.00 1 d .
C(50) C 0.1598(17) 1.0274(15) 0.4635(8) 0.135(3) Uiso 1.00 1 d .
C(51) C 0.233(2) 1.0311(17) 0.6844(8) 0.135(3) Uiso 1.00 1 d .
H(1) H 0.2067 0.6709 0.2758 0.032 Uiso 1.00 1 c R
H(2) H 0.0510 0.4094 0.1519 0.041 Uiso 1.00 1 c R
H(3) H 0.1187 0.5596 0.0254 0.056 Uiso 1.00 1 c R
H(4) H 0.2485 0.6273 -0.0556 0.059 Uiso 1.00 1 c R
H(5) H 0.3778 0.9274 0.0906 0.057 Uiso 1.00 1 c R
H(6) H 0.2511 0.8598 0.1741 0.058 Uiso 1.00 1 c R
H(7) H 0.4904 0.8141 -0.0316 0.095 Uiso 1.00 1 c R
H(8) H 0.4139 0.9143 -0.0393 0.095 Uiso 1.00 1 c R
H(9) H 0.3653 0.8007 -0.0970 0.095 Uiso 1.00 1 c R
H(10) H 0.1119 0.0380 0.1036 0.051 Uiso 1.00 1 c R
H(11) H 0.1788 -0.0151 -0.0099 0.057 Uiso 1.00 1 c R
H(12) H 0.1996 0.3131 -0.0558 0.056 Uiso 1.00 1 c R
H(13) H 0.1330 0.3637 0.0565 0.054 Uiso 1.00 1 c R
H(14) H 0.3288 0.1160 -0.1102 0.070 Uiso 1.00 1 c R
H(15) H 0.2076 0.1527 -0.1588 0.070 Uiso 1.00 1 c R
H(16) H 0.1995 0.0279 -0.1400 0.070 Uiso 1.00 1 c R
H(17) H 0.5119 0.7099 0.3764 0.056 Uiso 1.00 1 c R
H(18) H 0.5671 0.6218 0.4262 0.056 Uiso 1.00 1 c R
H(19) H 0.4198 0.6263 0.4106 0.056 Uiso 1.00 1 c R
H(20) H 0.4981 0.6971 0.1691 0.072 Uiso 1.00 1 c R
H(21) H 0.5866 0.7345 0.2520 0.072 Uiso 1.00 1 c R
H(22) H 0.4400 0.7415 0.2369 0.072 Uiso 1.00 1 c R
H(23) H 0.4601 0.3877 0.0830 0.081 Uiso 1.00 1 c R
H(24) H 0.5553 0.5051 0.1031 0.081 Uiso 1.00 1 c R
H(25) H 0.4071 0.5006 0.0736 0.081 Uiso 1.00 1 c R
H(26) H 0.4153 0.2076 0.2387 0.062 Uiso 1.00 1 c R
H(27) H 0.4944 0.2432 0.1786 0.062 Uiso 1.00 1 c R
H(28) H 0.3441 0.2314 0.1582 0.062 Uiso 1.00 1 c R
H(29) H 0.4600 0.4036 0.4227 0.051 Uiso 1.00 1 c R
H(30) H 0.5099 0.3079 0.3774 0.051 Uiso 1.00 1 c R
H(31) H 0.3615 0.3043 0.3668 0.051 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Rh(2) Rh(1) N(1) 52.7(2) yes
Rh(2) Rh(1) N(2) 52.3(2) yes
Rh(2) Rh(1) C(15) 116.9(3) yes
Rh(2) Rh(1) C(16) 144.7(3) yes
Rh(2) Rh(1) C(17) 177.8(3) yes
Rh(2) Rh(1) C(18) 139.4(3) yes
Rh(2) Rh(1) C(19) 115.1(3) yes
N(1) Rh(1) N(2) 78.8(3) yes
N(1) Rh(1) C(15) 109.5(3) yes
N(1) Rh(1) C(16) 104.4(3) yes
N(1) Rh(1) C(17) 129.4(3) yes
N(1) Rh(1) C(18) 167.5(3) yes
N(1) Rh(1) C(19) 143.1(3) yes
N(2) Rh(1) C(15) 159.2(4) yes
N(2) Rh(1) C(16) 159.8(4) yes
N(2) Rh(1) C(17) 126.6(3) yes
N(2) Rh(1) C(18) 111.0(3) yes
N(2) Rh(1) C(19) 124.1(3) yes
C(15) Rh(1) C(16) 38.8(4) yes
C(15) Rh(1) C(17) 63.5(3) yes
C(15) Rh(1) C(18) 64.1(3) yes
C(15) Rh(1) C(19) 39.4(4) yes
C(16) Rh(1) C(17) 36.9(4) yes
C(16) Rh(1) C(18) 63.7(4) yes
C(16) Rh(1) C(19) 64.8(4) yes
C(17) Rh(1) C(18) 38.5(4) yes
C(17) Rh(1) C(19) 63.8(4) yes
C(18) Rh(1) C(19) 37.5(4) yes
Rh(1) Rh(2) N(1) 51.8(2) yes
Rh(1) Rh(2) N(2) 51.9(2) yes
Rh(1) Rh(2) C(25) 121.6(2) yes
Rh(1) Rh(2) C(26) 128.7(2) yes
Rh(1) Rh(2) C(27) 154.5(2) yes
Rh(1) Rh(2) C(28) 168.3(2) yes
Rh(1) Rh(2) C(29) 138.2(2) yes
Rh(1) Rh(2) C(35) 121.2(2) yes
Rh(1) Rh(2) C(36) 134.7(3) yes
Rh(1) Rh(2) C(37) 163.9(2) yes
Rh(1) Rh(2) C(38) 158.6(2) yes
Rh(1) Rh(2) C(39) 131.1(2) yes
N(1) Rh(2) N(2) 78.0(3) yes
N(1) Rh(2) C(25) 122.9(3) yes
N(1) Rh(2) C(26) 159.8(3) yes
N(1) Rh(2) C(27) 151.4(3) yes
N(1) Rh(2) C(28) 116.6(3) yes
N(1) Rh(2) C(29) 103.5(3) yes
N(1) Rh(2) C(35) 136.1(3) yes
N(1) Rh(2) C(36) 170.7(3) yes
N(1) Rh(2) C(37) 138.8(3) yes
N(1) Rh(2) C(38) 109.9(3) yes
N(1) Rh(2) C(39) 108.9(3) yes
N(2) Rh(2) C(25) 150.4(3) yes
N(2) Rh(2) C(26) 119.2(3) yes
N(2) Rh(2) C(27) 111.1(3) yes
N(2) Rh(2) C(28) 131.0(3) yes
N(2) Rh(2) C(29) 167.8(3) yes
N(2) Rh(2) C(35) 136.5(3) yes
N(2) Rh(2) C(36) 111.2(3) yes
N(2) Rh(2) C(37) 113.8(3) yes
N(2) Rh(2) C(38) 142.8(3) yes
N(2) Rh(2) C(39) 173.0(3) yes
C(25) Rh(2) C(26) 37.1(3) yes
C(25) Rh(2) C(27) 61.8(3) yes
C(25) Rh(2) C(28) 62.3(3) yes
C(25) Rh(2) C(29) 37.6(4) yes
C(25) Rh(2) C(35) 14.9(3) yes
C(25) Rh(2) C(36) 49.3(3) yes
C(25) Rh(2) C(37) 66.1(3) yes
C(25) Rh(2) C(38) 55.3(4) yes
C(25) Rh(2) C(39) 23.7(4) yes
C(26) Rh(2) C(27) 36.7(3) yes
C(26) Rh(2) C(28) 61.7(4) yes
C(26) Rh(2) C(29) 62.2(3) yes
C(26) Rh(2) C(35) 23.7(3) yes
C(26) Rh(2) C(36) 14.0(3) yes
C(26) Rh(2) C(37) 47.5(4) yes
C(26) Rh(2) C(38) 63.8(4) yes
C(26) Rh(2) C(39) 53.8(3) yes
C(27) Rh(2) C(28) 36.9(3) yes
C(27) Rh(2) C(29) 62.0(3) yes
C(27) Rh(2) C(35) 54.7(3) yes
C(27) Rh(2) C(36) 25.1(4) yes
C(27) Rh(2) C(37) 12.7(4) yes
C(27) Rh(2) C(38) 46.5(3) yes
C(27) Rh(2) C(39) 63.6(3) yes
C(28) Rh(2) C(29) 37.4(3) yes
C(28) Rh(2) C(35) 65.8(4) yes
C(28) Rh(2) C(36) 56.8(4) yes
C(28) Rh(2) C(37) 26.0(3) yes
C(28) Rh(2) C(38) 12.9(3) yes
C(28) Rh(2) C(39) 47.7(3) yes
C(29) Rh(2) C(35) 49.5(4) yes
C(29) Rh(2) C(36) 67.3(3) yes
C(29) Rh(2) C(37) 57.1(3) yes
C(29) Rh(2) C(38) 25.3(3) yes
C(29) Rh(2) C(39) 14.4(4) yes
C(35) Rh(2) C(36) 37.1(3) yes
C(35) Rh(2) C(37) 62.1(3) yes
C(35) Rh(2) C(38) 62.0(4) yes
C(35) Rh(2) C(39) 37.0(4) yes
C(36) Rh(2) C(37) 37.3(4) yes
C(36) Rh(2) C(38) 62.2(4) yes
C(36) Rh(2) C(39) 62.0(3) yes
C(37) Rh(2) C(38) 37.3(3) yes
C(37) Rh(2) C(39) 62.1(3) yes
C(38) Rh(2) C(39) 37.1(3) yes
O(1) S(1) O(2) 117.9(4) yes
O(1) S(1) N(1) 109.3(4) yes
O(1) S(1) C(1) 107.1(5) yes
O(2) S(1) N(1) 108.3(4) yes
O(2) S(1) C(1) 107.4(5) yes
N(1) S(1) C(1) 106.3(5) yes
O(3) S(2) O(4) 116.6(5) yes
O(3) S(2) N(2) 107.9(4) yes
O(3) S(2) C(8) 107.7(5) yes
O(4) S(2) N(2) 111.3(4) yes
O(4) S(2) C(8) 107.5(5) yes
N(2) S(2) C(8) 105.0(5) yes
O(5) S(3) O(6) 118.2(7) yes
O(5) S(3) N(3) 109.8(6) yes
O(5) S(3) C(45) 105.2(7) yes
O(6) S(3) N(3) 105.9(7) yes
O(6) S(3) C(45) 111.9(8) yes
N(3) S(3) C(45) 105.1(9) yes
Rh(1) N(1) Rh(2) 75.5(2) yes
Rh(1) N(1) S(1) 131.2(5) yes
Rh(2) N(1) S(1) 119.2(4) yes
Rh(1) N(2) Rh(2) 75.8(2) yes
Rh(1) N(2) S(2) 127.4(5) yes
Rh(2) N(2) S(2) 126.0(5) yes
S(1) C(1) C(2) 119.4(8) yes
S(1) C(1) C(6) 120.7(9) yes
C(2) C(1) C(6) 119.9(12) yes
C(1) C(2) C(3) 119.9(10) yes
C(2) C(3) C(4) 120.4(12) yes
C(3) C(4) C(5) 120.0(13) yes
C(3) C(4) C(7) 121.3(12) yes
C(5) C(4) C(7) 118.7(11) yes
C(4) C(5) C(6) 120.2(11) yes
C(1) C(6) C(5) 119.5(11) yes
S(2) C(8) C(9) 117.4(9) yes
S(2) C(8) C(13) 121.5(9) yes
C(9) C(8) C(13) 121.1(12) yes
C(8) C(9) C(10) 119.2(12) yes
C(9) C(10) C(11) 121.6(12) yes
C(10) C(11) C(12) 116.6(12) yes
C(10) C(11) C(14) 120.9(11) yes
C(12) C(11) C(14) 122.5(12) yes
C(11) C(12) C(13) 121.6(12) yes
C(8) C(13) C(12) 119.8(11) yes
Rh(1) C(15) C(16) 69.9(5) yes
Rh(1) C(15) C(19) 70.9(5) yes
Rh(1) C(15) C(20) 125.6(8) yes
C(16) C(15) C(19) 106.4(9) yes
C(16) C(15) C(20) 125.0(10) yes
C(19) C(15) C(20) 128.5(10) yes
Rh(1) C(16) C(15) 71.3(5) yes
Rh(1) C(16) C(17) 74.5(5) yes
Rh(1) C(16) C(21) 126.5(7) yes
C(15) C(16) C(17) 110.2(10) yes
C(15) C(16) C(21) 123.7(10) yes
C(17) C(16) C(21) 125.7(12) yes
Rh(1) C(17) C(16) 68.6(6) yes
Rh(1) C(17) C(18) 70.0(6) yes
Rh(1) C(17) C(22) 132.1(7) yes
C(16) C(17) C(18) 107.4(10) yes
C(16) C(17) C(22) 127.3(11) yes
C(18) C(17) C(22) 124.9(11) yes
Rh(1) C(18) C(17) 71.5(6) yes
Rh(1) C(18) C(19) 70.4(6) yes
Rh(1) C(18) C(23) 129.1(6) yes
C(17) C(18) C(19) 108.3(9) yes
C(17) C(18) C(23) 125.5(10) yes
C(19) C(18) C(23) 125.8(11) yes
Rh(1) C(19) C(15) 69.7(5) yes
Rh(1) C(19) C(18) 72.1(6) yes
Rh(1) C(19) C(24) 128.3(7) yes
C(15) C(19) C(18) 107.6(10) yes
C(15) C(19) C(24) 125.9(9) yes
C(18) C(19) C(24) 126.3(10) yes
Rh(2) C(25) C(26) 72.9(6) yes
Rh(2) C(25) C(29) 70.7(6) yes
Rh(2) C(25) C(30) 122.1(8) yes
Rh(2) C(25) C(35) 85.2(16) yes
Rh(2) C(25) C(36) 65.7(5) yes
Rh(2) C(25) C(39) 79.6(10) yes
Rh(2) C(25) C(40) 113.9(8) yes
C(26) C(25) C(29) 108.0(8) yes
C(26) C(25) C(30) 126.0(10) yes
C(26) C(25) C(35) 23.8(12) yes
C(26) C(25) C(36) 12.0(5) yes
C(26) C(25) C(39) 119.1(11) yes
C(26) C(25) C(40) 82.1(8) yes
C(29) C(25) C(30) 126.0(9) yes
C(29) C(25) C(35) 131.8(16) yes
C(29) C(25) C(36) 96.2(7) yes
C(29) C(25) C(39) 11.9(7) yes
C(29) C(25) C(40) 169.9(8) yes
C(30) C(25) C(35) 102.2(16) yes
C(30) C(25) C(36) 137.7(9) yes
C(30) C(25) C(39) 114.8(11) yes
C(30) C(25) C(40) 43.9(7) yes
C(35) C(25) C(36) 35.6(13) yes
C(35) C(25) C(39) 142.7(18) yes
C(35) C(25) C(40) 58.4(14) yes
C(36) C(25) C(39) 107.5(9) yes
C(36) C(25) C(40) 93.9(7) yes
C(39) C(25) C(40) 158.2(11) yes
Rh(2) C(26) C(25) 70.0(6) yes
Rh(2) C(26) C(27) 72.0(6) yes
Rh(2) C(26) C(31) 123.6(10) yes
Rh(2) C(26) C(35) 77.5(10) yes
Rh(2) C(26) C(36) 80.4(18) yes
Rh(2) C(26) C(37) 65.2(5) yes
Rh(2) C(26) C(41) 110.4(8) yes
C(25) C(26) C(27) 108.0(8) yes
C(25) C(26) C(31) 126.0(9) yes
C(25) C(26) C(35) 14.7(8) yes
C(25) C(26) C(36) 135.4(18) yes
C(25) C(26) C(37) 96.6(7) yes
C(25) C(26) C(41) 167.1(10) yes
C(27) C(26) C(31) 126.0(8) yes
C(27) C(26) C(35) 122.7(12) yes
C(27) C(26) C(36) 28.9(14) yes
C(27) C(26) C(37) 11.6(5) yes
C(27) C(26) C(41) 83.9(7) yes
C(31) C(26) C(35) 111.3(12) yes
C(31) C(26) C(36) 98.0(16) yes
C(31) C(26) C(37) 137.4(8) yes
C(31) C(26) C(41) 42.4(7) yes
C(35) C(26) C(36) 150(2) yes
C(35) C(26) C(37) 111.3(11) yes
C(35) C(26) C(41) 153.0(13) yes
C(36) C(26) C(37) 39.6(14) yes
C(36) C(26) C(41) 55.6(14) yes
C(37) C(26) C(41) 95.1(7) yes
Rh(2) C(27) C(26) 71.3(6) yes
Rh(2) C(27) C(28) 70.3(6) yes
Rh(2) C(27) C(32) 124.0(9) yes
Rh(2) C(27) C(36) 75.4(9) yes
Rh(2) C(27) C(37) 78.5(18) yes
Rh(2) C(27) C(38) 65.6(5) yes
Rh(2) C(27) C(42) 110.9(8) yes
C(26) C(27) C(28) 108.0(7) yes
C(26) C(27) C(32) 126.0(9) yes
C(26) C(27) C(36) 15.7(6) yes
C(26) C(27) C(37) 133.5(17) yes
C(26) C(27) C(38) 95.1(6) yes
C(26) C(27) C(42) 166.6(9) yes
C(28) C(27) C(32) 126.0(9) yes
C(28) C(27) C(36) 123.0(10) yes
C(28) C(27) C(37) 26.6(13) yes
C(28) C(27) C(38) 12.9(5) yes
C(28) C(27) C(42) 84.8(8) yes
C(32) C(27) C(36) 110.8(10) yes
C(32) C(27) C(37) 100.1(16) yes
C(32) C(27) C(38) 138.9(9) yes
C(32) C(27) C(42) 41.4(7) yes
C(36) C(27) C(37) 147.2(19) yes
C(36) C(27) C(38) 110.2(9) yes
C(36) C(27) C(42) 151.0(11) yes
C(37) C(27) C(38) 39.4(13) yes
C(37) C(27) C(42) 58.7(15) yes
C(38) C(27) C(42) 97.7(7) yes
Rh(2) C(28) C(27) 72.8(6) yes
Rh(2) C(28) C(29) 70.1(6) yes
Rh(2) C(28) C(33) 122.7(9) yes
Rh(2) C(28) C(37) 76.3(9) yes
Rh(2) C(28) C(38) 83(2) yes
Rh(2) C(28) C(39) 66.4(5) yes
Rh(2) C(28) C(43) 115.0(8) yes
C(27) C(28) C(29) 108.0(9) yes
C(27) C(28) C(33) 126.0(8) yes
C(27) C(28) C(37) 12.8(7) yes
C(27) C(28) C(38) 127(2) yes
C(27) C(28) C(39) 93.7(7) yes
C(27) C(28) C(43) 167.8(9) yes
C(29) C(28) C(33) 126.0(9) yes
C(29) C(28) C(37) 120.4(11) yes
C(29) C(28) C(38) 19.9(16) yes
C(29) C(28) C(39) 14.4(5) yes
C(29) C(28) C(43) 83.9(7) yes
C(33) C(28) C(37) 113.5(10) yes
C(33) C(28) C(38) 106(2) yes
C(33) C(28) C(39) 140.2(8) yes
C(33) C(28) C(43) 42.2(7) yes
C(37) C(28) C(38) 140(2) yes
C(37) C(28) C(39) 106.3(10) yes
C(37) C(28) C(43) 155.7(11) yes
C(38) C(28) C(39) 33.8(16) yes
C(38) C(28) C(43) 64.2(18) yes
C(39) C(28) C(43) 98.0(7) yes
Rh(2) C(29) C(25) 71.8(6) yes
Rh(2) C(29) C(28) 72.5(6) yes
Rh(2) C(29) C(34) 121.5(9) yes
Rh(2) C(29) C(35) 66.4(5) yes
Rh(2) C(29) C(38) 78.8(10) yes
Rh(2) C(29) C(39) 86.8(17) yes
Rh(2) C(29) C(44) 116.8(8) yes
C(25) C(29) C(28) 108.0(8) yes
C(25) C(29) C(34) 126.0(9) yes
C(25) C(29) C(35) 13.5(4) yes
C(25) C(29) C(38) 117.9(10) yes
C(25) C(29) C(39) 19.9(12) yes
C(25) C(29) C(44) 82.1(7) yes
C(28) C(29) C(34) 126.0(10) yes
C(28) C(29) C(35) 94.5(7) yes
C(28) C(29) C(38) 10.1(8) yes
C(28) C(29) C(39) 126.3(15) yes
C(28) C(29) C(44) 168.6(10) yes
C(34) C(29) C(35) 139.5(9) yes
C(34) C(29) C(38) 116.0(12) yes
C(34) C(29) C(39) 107.3(15) yes
C(34) C(29) C(44) 44.2(7) yes
C(35) C(29) C(38) 104.5(9) yes
C(35) C(29) C(39) 32.7(12) yes
C(35) C(29) C(44) 95.4(7) yes
C(38) C(29) C(39) 135.7(17) yes
C(38) C(29) C(44) 158.7(12) yes
C(39) C(29) C(44) 63.0(13) yes
C(25) C(30) C(35) 18.6(5) yes
C(25) C(30) C(40) 77.5(9) yes
C(35) C(30) C(40) 58.9(8) yes
C(26) C(31) C(36) 18.3(4) yes
C(26) C(31) C(41) 79.3(10) yes
C(36) C(31) C(41) 61.0(8) yes
C(27) C(32) C(37) 16.5(5) yes
C(27) C(32) C(42) 78.3(9) yes
C(37) C(32) C(42) 61.8(8) yes
C(28) C(33) C(38) 15.7(4) yes
C(28) C(33) C(43) 75.7(10) yes
C(38) C(33) C(43) 60.0(10) yes
C(29) C(34) C(39) 17.1(5) yes
C(29) C(34) C(44) 75.2(8) yes
C(39) C(34) C(44) 58.1(7) yes
Rh(2) C(35) C(25) 79.9(16) yes
Rh(2) C(35) C(26) 78.9(10) yes
Rh(2) C(35) C(29) 64.1(5) yes
Rh(2) C(35) C(30) 110.9(7) yes
Rh(2) C(35) C(36) 70.9(6) yes
Rh(2) C(35) C(39) 71.4(7) yes
Rh(2) C(35) C(40) 123.3(9) yes
C(25) C(35) C(26) 142(2) yes
C(25) C(35) C(29) 34.8(13) yes
C(25) C(35) C(30) 59.2(13) yes
C(25) C(35) C(36) 130.6(17) yes
C(25) C(35) C(39) 23.0(12) yes
C(25) C(35) C(40) 103.2(15) yes
C(26) C(35) C(29) 106.8(11) yes
C(26) C(35) C(30) 159.3(13) yes
C(26) C(35) C(36) 11.2(8) yes
C(26) C(35) C(39) 118.7(12) yes
C(26) C(35) C(40) 115.2(13) yes
C(29) C(35) C(30) 94.0(7) yes
C(29) C(35) C(36) 95.9(7) yes
C(29) C(35) C(39) 12.3(5) yes
C(29) C(35) C(40) 138.0(8) yes
C(30) C(35) C(36) 169.6(10) yes
C(30) C(35) C(39) 82.0(7) yes
C(30) C(35) C(40) 44.0(7) yes
C(36) C(35) C(39) 108.0(9) yes
C(36) C(35) C(40) 126.0(10) yes
C(39) C(35) C(40) 126.0(9) yes
Rh(2) C(36) C(25) 65.0(5) yes
Rh(2) C(36) C(26) 85.6(17) yes
Rh(2) C(36) C(27) 79.4(9) yes
Rh(2) C(36) C(31) 116.9(8) yes
Rh(2) C(36) C(35) 72.0(6) yes
Rh(2) C(36) C(37) 71.0(6) yes
Rh(2) C(36) C(41) 122.7(10) yes
C(25) C(36) C(26) 32.6(13) yes
C(25) C(36) C(27) 104.4(9) yes
C(25) C(36) C(31) 96.0(7) yes
C(25) C(36) C(35) 13.7(5) yes
C(25) C(36) C(37) 94.3(7) yes
C(25) C(36) C(41) 139.7(9) yes
C(26) C(36) C(27) 135.4(19) yes
C(26) C(36) C(31) 63.7(15) yes
C(26) C(36) C(35) 19.0(13) yes
C(26) C(36) C(37) 126.1(17) yes
C(26) C(36) C(41) 107.6(18) yes
C(27) C(36) C(31) 158.2(11) yes
C(27) C(36) C(35) 118.0(10) yes
C(27) C(36) C(37) 10.9(7) yes
C(27) C(36) C(41) 115.8(10) yes
C(31) C(36) C(35) 82.2(8) yes
C(31) C(36) C(37) 169.1(9) yes
C(31) C(36) C(41) 43.9(7) yes
C(35) C(36) C(37) 108.0(8) yes
C(35) C(36) C(41) 126.0(10) yes
C(37) C(36) C(41) 126.0(9) yes
Rh(2) C(37) C(26) 67.3(5) yes
Rh(2) C(37) C(27) 88.8(19) yes
Rh(2) C(37) C(28) 77.7(9) yes
Rh(2) C(37) C(32) 118.5(8) yes
Rh(2) C(37) C(36) 71.7(6) yes
Rh(2) C(37) C(38) 71.6(6) yes
Rh(2) C(37) C(42) 122.3(9) yes
C(26) C(37) C(27) 34.9(13) yes
C(26) C(37) C(28) 106.9(9) yes
C(26) C(37) C(32) 98.1(7) yes
C(26) C(37) C(36) 14.2(4) yes
C(26) C(37) C(38) 93.8(7) yes
C(26) C(37) C(42) 140.1(9) yes
C(27) C(37) C(28) 140.6(19) yes
C(27) C(37) C(32) 63.4(14) yes
C(27) C(37) C(36) 21.9(13) yes
C(27) C(37) C(38) 127.8(17) yes
C(27) C(37) C(42) 105.5(16) yes
C(28) C(37) C(32) 154.4(12) yes
C(28) C(37) C(36) 121.0(10) yes
C(28) C(37) C(38) 13.0(7) yes
C(28) C(37) C(42) 113.0(11) yes
C(32) C(37) C(36) 84.2(8) yes
C(32) C(37) C(38) 166.7(10) yes
C(32) C(37) C(42) 42.1(7) yes
C(36) C(37) C(38) 108.0(8) yes
C(36) C(37) C(42) 126.0(9) yes
C(38) C(37) C(42) 126.0(10) yes
Rh(2) C(38) C(27) 67.9(5) yes
Rh(2) C(38) C(28) 84(2) yes
Rh(2) C(38) C(29) 76.0(10) yes
Rh(2) C(38) C(33) 113.2(8) yes
Rh(2) C(38) C(37) 71.1(7) yes
Rh(2) C(38) C(39) 72.0(7) yes
Rh(2) C(38) C(43) 122.6(10) yes
C(27) C(38) C(28) 39.6(16) yes
C(27) C(38) C(29) 110.9(11) yes
C(27) C(38) C(33) 97.4(7) yes
C(27) C(38) C(37) 12.8(5) yes
C(27) C(38) C(39) 95.4(8) yes
C(27) C(38) C(43) 138.5(8) yes
C(28) C(38) C(29) 150(2) yes
C(28) C(38) C(33) 57.9(17) yes
C(28) C(38) C(37) 26.9(16) yes
C(28) C(38) C(39) 135(2) yes
C(28) C(38) C(43) 99.1(19) yes
C(29) C(38) C(33) 151.4(12) yes
C(29) C(38) C(37) 123.3(12) yes
C(29) C(38) C(39) 15.9(7) yes
C(29) C(38) C(43) 110.6(10) yes
C(33) C(38) C(37) 84.8(7) yes
C(33) C(38) C(39) 167.2(9) yes
C(33) C(38) C(43) 41.2(7) yes
C(37) C(38) C(39) 108.0(9) yes
C(37) C(38) C(43) 126.0(9) yes
C(39) C(38) C(43) 126.0(9) yes
Rh(2) C(39) C(25) 76.6(10) yes
Rh(2) C(39) C(28) 65.9(5) yes
Rh(2) C(39) C(29) 78.8(17) yes
Rh(2) C(39) C(34) 108.7(8) yes
Rh(2) C(39) C(35) 71.6(6) yes
Rh(2) C(39) C(38) 70.9(6) yes
Rh(2) C(39) C(44) 123.2(9) yes
C(25) C(39) C(28) 110.8(9) yes
C(25) C(39) C(29) 148.2(18) yes
C(25) C(39) C(34) 153.4(11) yes
C(25) C(39) C(35) 14.3(7) yes
C(25) C(39) C(38) 122.1(10) yes
C(25) C(39) C(44) 111.9(11) yes
C(28) C(39) C(29) 39.3(11) yes
C(28) C(39) C(34) 94.7(7) yes
C(28) C(39) C(35) 96.7(7) yes
C(28) C(39) C(38) 11.3(5) yes
C(28) C(39) C(44) 137.3(9) yes
C(29) C(39) C(34) 55.6(13) yes
C(29) C(39) C(35) 135.0(15) yes
C(29) C(39) C(38) 28.4(11) yes
C(29) C(39) C(44) 98.4(15) yes
C(34) C(39) C(35) 167.4(9) yes
C(34) C(39) C(38) 83.5(8) yes
C(34) C(39) C(44) 42.8(7) yes
C(35) C(39) C(38) 108.0(8) yes
C(35) C(39) C(44) 126.0(9) yes
C(38) C(39) C(44) 126.0(10) yes
C(25) C(40) C(30) 58.6(9) yes
C(25) C(40) C(35) 18.4(5) yes
C(30) C(40) C(35) 77.0(10) yes
C(26) C(41) C(31) 58.3(7) yes
C(26) C(41) C(36) 16.8(5) yes
C(31) C(41) C(36) 75.1(8) yes
C(27) C(42) C(32) 60.3(8) yes
C(27) C(42) C(37) 15.8(5) yes
C(32) C(42) C(37) 76.1(10) yes
C(28) C(43) C(33) 62.1(10) yes
C(28) C(43) C(38) 16.7(4) yes
C(33) C(43) C(38) 78.8(11) yes
C(29) C(44) C(34) 60.6(7) yes
C(29) C(44) C(39) 18.6(5) yes
C(34) C(44) C(39) 79.1(9) yes
S(3) C(45) C(46) 119.6(15) yes
S(3) C(45) C(50) 120.0(12) yes
C(46) C(45) C(50) 119.9(15) yes
C(45) C(46) C(47) 120.1(17) yes
C(46) C(47) C(48) 120.0(14) yes
C(47) C(48) C(49) 119.9(14) yes
C(47) C(48) C(51) 120.0(14) yes
C(49) C(48) C(51) 120.1(15) yes
C(48) C(49) C(50) 120.1(16) yes
C(45) C(50) C(49) 120.0(15) yes
Rh(1) N(1) H(1) 108.8 no
Rh(2) N(1) H(1) 108.8 no
S(1) N(1) H(1) 108.7 no
Rh(1) N(2) H(2) 107.9 no
Rh(2) N(2) H(2) 107.9 no
S(2) N(2) H(2) 107.9 no
C(1) C(2) H(3) 120.0 no
C(3) C(2) H(3) 120.1 no
C(2) C(3) H(4) 119.8 no
C(4) C(3) H(4) 119.7 no
C(4) C(5) H(5) 119.9 no
C(6) C(5) H(5) 119.9 no
C(1) C(6) H(6) 120.3 no
C(5) C(6) H(6) 120.3 no
C(4) C(7) H(7) 109.5 no
C(4) C(7) H(8) 109.5 no
C(4) C(7) H(9) 109.4 no
H(7) C(7) H(8) 109.5 no
H(7) C(7) H(9) 109.5 no
H(8) C(7) H(9) 109.5 no
C(8) C(9) H(10) 120.4 no
C(10) C(9) H(10) 120.4 no
C(9) C(10) H(11) 119.2 no
C(11) C(10) H(11) 119.2 no
C(11) C(12) H(12) 119.2 no
C(13) C(12) H(12) 119.2 no
C(8) C(13) H(13) 120.1 no
C(12) C(13) H(13) 120.1 no
C(11) C(14) H(14) 109.4 no
C(11) C(14) H(15) 109.5 no
C(11) C(14) H(16) 109.5 no
H(14) C(14) H(15) 109.5 no
H(14) C(14) H(16) 109.5 no
H(15) C(14) H(16) 109.5 no
C(15) C(20) H(17) 109.5 no
C(15) C(20) H(18) 109.5 no
C(15) C(20) H(19) 109.5 no
H(17) C(20) H(18) 109.5 no
H(17) C(20) H(19) 109.5 no
H(18) C(20) H(19) 109.5 no
C(16) C(21) H(20) 109.5 no
C(16) C(21) H(21) 109.4 no
C(16) C(21) H(22) 109.5 no
H(20) C(21) H(21) 109.5 no
H(20) C(21) H(22) 109.5 no
H(21) C(21) H(22) 109.5 no
C(17) C(22) H(23) 109.4 no
C(17) C(22) H(24) 109.6 no
C(17) C(22) H(25) 109.3 no
H(23) C(22) H(24) 109.5 no
H(23) C(22) H(25) 109.5 no
H(24) C(22) H(25) 109.5 no
C(18) C(23) H(26) 109.4 no
C(18) C(23) H(27) 109.5 no
C(18) C(23) H(28) 109.5 no
H(26) C(23) H(27) 109.5 no
H(26) C(23) H(28) 109.5 no
H(27) C(23) H(28) 109.5 no
C(19) C(24) H(29) 109.5 no
C(19) C(24) H(30) 109.4 no
C(19) C(24) H(31) 109.5 no
H(29) C(24) H(30) 109.5 no
H(29) C(24) H(31) 109.5 no
H(30) C(24) H(31) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh(1) Rh(2) 2.6004(12) yes
Rh(1) N(1) 2.109(8) yes
Rh(1) N(2) 2.110(7) yes
Rh(1) C(15) 2.180(8) yes
Rh(1) C(16) 2.163(9) yes
Rh(1) C(17) 2.238(11) yes
Rh(1) C(18) 2.218(11) yes
Rh(1) C(19) 2.196(10) yes
Rh(2) N(1) 2.137(8) yes
Rh(2) N(2) 2.121(9) yes
Rh(2) C(25) 2.181(11) yes
Rh(2) C(26) 2.219(12) yes
Rh(2) C(27) 2.229(11) yes
Rh(2) C(28) 2.197(11) yes
Rh(2) C(29) 2.167(11) yes
Rh(2) C(35) 2.207(12) yes
Rh(2) C(36) 2.194(12) yes
Rh(2) C(37) 2.184(11) yes
Rh(2) C(38) 2.191(12) yes
Rh(2) C(39) 2.205(12) yes
S(1) O(1) 1.465(8) yes
S(1) O(2) 1.455(7) yes
S(1) N(1) 1.619(8) yes
S(1) C(1) 1.784(13) yes
S(2) O(3) 1.458(9) yes
S(2) O(4) 1.451(8) yes
S(2) N(2) 1.628(8) yes
S(2) C(8) 1.792(13) yes
S(3) O(5) 1.447(10) yes
S(3) O(6) 1.406(12) yes
S(3) N(3) 1.601(14) yes
S(3) C(45) 1.750(16) yes
C(1) C(2) 1.385(17) yes
C(1) C(6) 1.410(15) yes
C(2) C(3) 1.38(2) yes
C(3) C(4) 1.395(16) yes
C(4) C(5) 1.379(18) yes
C(4) C(7) 1.54(2) yes
C(5) C(6) 1.38(2) yes
C(8) C(9) 1.369(17) yes
C(8) C(13) 1.382(18) yes
C(9) C(10) 1.394(19) yes
C(10) C(11) 1.406(19) yes
C(11) C(12) 1.414(18) yes
C(11) C(14) 1.52(2) yes
C(12) C(13) 1.370(19) yes
C(15) C(16) 1.442(17) yes
C(15) C(19) 1.476(15) yes
C(15) C(20) 1.495(16) yes
C(16) C(17) 1.396(16) yes
C(16) C(21) 1.528(18) yes
C(17) C(18) 1.471(17) yes
C(17) C(22) 1.547(19) yes
C(18) C(19) 1.418(16) yes
C(18) C(23) 1.504(16) yes
C(19) C(24) 1.488(17) yes
C(25) C(26) 1.400(12) yes
C(25) C(29) 1.400(15) yes
C(25) C(30) 1.540(15) yes
C(25) C(35) 0.571(14) yes
C(25) C(36) 1.824(12) yes
C(25) C(39) 0.902(15) yes
C(25) C(40) 1.761(18) yes
C(26) C(27) 1.400(14) yes
C(26) C(31) 1.540(16) yes
C(26) C(35) 0.907(12) yes
C(26) C(36) 0.539(13) yes
C(26) C(37) 1.773(15) yes
C(26) C(41) 1.779(12) yes
C(27) C(28) 1.400(14) yes
C(27) C(32) 1.540(14) yes
C(27) C(36) 0.964(15) yes
C(27) C(37) 0.490(15) yes
C(27) C(38) 1.744(13) yes
C(27) C(42) 1.736(16) yes
C(28) C(29) 1.400(12) yes
C(28) C(33) 1.540(18) yes
C(28) C(37) 0.987(14) yes
C(28) C(38) 0.491(12) yes
C(28) C(39) 1.781(13) yes
C(28) C(43) 1.689(17) yes
C(29) C(34) 1.540(12) yes
C(29) C(35) 1.831(15) yes
C(29) C(38) 0.953(13) yes
C(29) C(39) 0.550(15) yes
C(29) C(44) 1.709(15) yes
C(30) C(35) 1.752(14) yes
C(30) C(40) 1.25(2) yes
C(31) C(36) 1.701(18) yes
C(31) C(41) 1.22(2) yes
C(32) C(37) 1.696(14) yes
C(32) C(42) 1.17(2) yes
C(33) C(38) 1.744(17) yes
C(33) C(43) 1.170(17) yes
C(34) C(39) 1.782(14) yes
C(34) C(44) 1.23(2) yes
C(35) C(36) 1.400(12) yes
C(35) C(39) 1.400(15) yes
C(35) C(40) 1.540(18) yes
C(36) C(37) 1.400(15) yes
C(36) C(41) 1.540(13) yes
C(37) C(38) 1.400(13) yes
C(37) C(42) 1.540(15) yes
C(38) C(39) 1.400(14) yes
C(38) C(43) 1.540(18) yes
C(39) C(44) 1.540(14) yes
C(45) C(46) 1.40(2) yes
C(45) C(50) 1.40(2) yes
C(46) C(47) 1.40(2) yes
C(47) C(48) 1.40(2) yes
C(48) C(49) 1.40(2) yes
C(48) C(51) 1.54(2) yes
C(49) C(50) 1.40(2) yes
N(1) H(1) 0.950 no
N(2) H(2) 0.950 no
C(2) H(3) 0.950 no
C(3) H(4) 0.950 no
C(5) H(5) 0.950 no
C(6) H(6) 0.950 no
C(7) H(7) 0.950 no
C(7) H(8) 0.950 no
C(7) H(9) 0.950 no
C(9) H(10) 0.950 no
C(10) H(11) 0.950 no
C(12) H(12) 0.950 no
C(13) H(13) 0.950 no
C(14) H(14) 0.950 no
C(14) H(15) 0.950 no
C(14) H(16) 0.950 no
C(20) H(17) 0.950 no
C(20) H(18) 0.950 no
C(20) H(19) 0.950 no
C(21) H(20) 0.950 no
C(21) H(21) 0.950 no
C(21) H(22) 0.950 no
C(22) H(23) 0.950 no
C(22) H(24) 0.950 no
C(22) H(25) 0.950 no
C(23) H(26) 0.950 no
C(23) H(27) 0.950 no
C(23) H(28) 0.950 no
C(24) H(29) 0.950 no
C(24) H(30) 0.950 no
C(24) H(31) 0.950 no
